Ketcher 04062216162D 1   1.00000     0.00000     0

 11 11  0     1  0            999 V2000
   19.2677  -15.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1685  -14.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4169  -14.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2677  -16.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0193  -15.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1685  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661  -15.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4169  -16.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9201  -14.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0193  -16.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661  -16.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  6     0  0
  3  7  1  0     0  0
  4  8  2  0     0  0
  5  9  1  0     0  0
  5 10  1  1     0  0
  7 11  2  0     0  0
  8 11  1  0     0  0
M  END
> <ID>
CHEBI:4109

> <NAME>
cathine

> <DEFINITION>
An amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2S-stereoisomer).

> <STAR>
3

> <SYNONYM>
katine; D-norpseudoephedrine; d-norpseudoephedrine; D-cathine; D-(+)-norpseudoephedrine; (1S,2S)-norpseudoephedrine; (1S,2S)-2-amino-1-phenyl-1-propanol; (1S,2S)-(+)-norpseudoephedrine; (+)-pseudonorephedrine; (+)-norpseudoephedrine; (+)-cathine

> <IUPAC_NAME>
(1S,2S)-2-amino-1-phenylpropan-1-ol

> <FORMULA>
C9H13NO

> <MASS>
151.209

> <MONOISOTOPIC_MASS>
151.09971

> <CHARGE>
0

> <SMILES>
C[C@H](N)[C@@H](O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

> <INCHIKEY>
DLNKOYKMWOXYQA-IONNQARKSA-N

> <CAS_REGISTRY_NUMBER>
492-39-7

> <REAXYS_REGISTRY_NUMBER>
2802895

> <CHEMIDPLUS>
492-39-7

> <DRUGBANK_ACCESSION>
DB01486

> <KEGG_COMPOUND_ACCESSION>
C08300

> <KEGG_DRUG_ACCESSION>
D07627

> <KNAPSACK_ACCESSION>
C00001405

> <NIST_CHEMISTRY_WEBBOOK>
492-39-7

> <WIKIPEDIA_ACCESSION>
Cathine

> <PUBMED_CITATION>
15513978; 17158213; 23960776; 25013783; 28873376; 30148450; 3172133; 32589765; 33177980; 33370655; 33414048; 33551812; 34040530; 34464621; 34821129; 3621583; 3662492; 6644577

$$$$